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Compile Data Set for Download or QSAR

Found 42 hits with Last Name = 'estrella' and Initial = 'mj'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor X


(Homo sapiens (Human))
BDBM50087536
PNG
(3-(3-Carbamimidoyl-phenyl)-isoxazole-4-carboxylic ...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2conc2-c2cccc(c2)C(N)=N)cc1
Show InChI InChI=1S/C24H20N4O4S/c1-33(30,31)21-8-3-2-7-19(21)15-9-11-18(12-10-15)27-24(29)20-14-32-28-22(20)16-5-4-6-17(13-16)23(25)26/h2-14H,1H3,(H3,25,26)(H,27,29)
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0.100n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human Coagulation factor X


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087533
PNG
(3-(3-Carbamimidoyl-phenyl)-isoxazole-4-carboxylic ...)
Show SMILES NC(=N)c1cccc(c1)-c1nocc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H19N5O4S/c24-22(25)16-5-3-4-15(12-16)21-19(13-32-28-21)23(29)27-17-10-8-14(9-11-17)18-6-1-2-7-20(18)33(26,30)31/h1-13H,(H3,24,25)(H,27,29)(H2,26,30,31)
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0.150n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human Coagulation factor X


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Coagulation factor X


(Oryctolagus cuniculus)
BDBM50087533
PNG
(3-(3-Carbamimidoyl-phenyl)-isoxazole-4-carboxylic ...)
Show SMILES NC(=N)c1cccc(c1)-c1nocc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H19N5O4S/c24-22(25)16-5-3-4-15(12-16)21-19(13-32-28-21)23(29)27-17-10-8-14(9-11-17)18-6-1-2-7-20(18)33(26,30)31/h1-13H,(H3,24,25)(H,27,29)(H2,26,30,31)
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0.400n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against rabbit Coagulation factor X


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087540
PNG
(3-(3-Carbamimidoyl-phenyl)-5-hydroxymethyl-isoxazo...)
Show SMILES NC(=N)c1cccc(c1)-c1noc(CO)c1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H21N5O5S/c25-23(26)16-5-3-4-15(12-16)22-21(19(13-30)34-29-22)24(31)28-17-10-8-14(9-11-17)18-6-1-2-7-20(18)35(27,32)33/h1-12,30H,13H2,(H3,25,26)(H,28,31)(H2,27,32,33)
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0.5n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human Coagulation factor X


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087538
PNG
((4S,5S)-3-(3-Carbamimidoyl-phenyl)-5-methoxymethyl...)
Show SMILES COC[C@H]1ON=C([C@@H]1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N |c:5|
Show InChI InChI=1S/C25H25N5O5S/c1-34-14-20-22(23(30-35-20)16-5-4-6-17(13-16)24(26)27)25(31)29-18-11-9-15(10-12-18)19-7-2-3-8-21(19)36(28,32)33/h2-13,20,22H,14H2,1H3,(H3,26,27)(H,29,31)(H2,28,32,33)/t20-,22-/m1/s1
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0.550n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human Coagulation factor X


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087532
PNG
(3-(3-Carbamimidoyl-phenyl)-5-methoxymethyl-isoxazo...)
Show SMILES COCc1onc(c1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C25H23N5O5S/c1-34-14-20-22(23(30-35-20)16-5-4-6-17(13-16)24(26)27)25(31)29-18-11-9-15(10-12-18)19-7-2-3-8-21(19)36(28,32)33/h2-13H,14H2,1H3,(H3,26,27)(H,29,31)(H2,28,32,33)
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0.630n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human Coagulation factor X


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Coagulation factor X


(Oryctolagus cuniculus)
BDBM50087538
PNG
((4S,5S)-3-(3-Carbamimidoyl-phenyl)-5-methoxymethyl...)
Show SMILES COC[C@H]1ON=C([C@@H]1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N |c:5|
Show InChI InChI=1S/C25H25N5O5S/c1-34-14-20-22(23(30-35-20)16-5-4-6-17(13-16)24(26)27)25(31)29-18-11-9-15(10-12-18)19-7-2-3-8-21(19)36(28,32)33/h2-13,20,22H,14H2,1H3,(H3,26,27)(H,29,31)(H2,28,32,33)/t20-,22-/m1/s1
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0.640n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against rabbit Coagulation factor X


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087535
PNG
(3-(3-Carbamimidoyl-phenyl)-5-methoxymethyl-isoxazo...)
Show SMILES COCc1onc(c1C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O5S/c1-34-13-18-21(22(30-35-18)14-5-4-6-15(11-14)23(25)26)24(31)29-20-10-9-16(12-28-20)17-7-2-3-8-19(17)36(27,32)33/h2-12H,13H2,1H3,(H3,25,26)(H2,27,32,33)(H,28,29,31)
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0.75n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human Coagulation factor X


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Coagulation factor X


(Oryctolagus cuniculus)
BDBM50079252
PNG
(3-(3-Carbamimidoyl-phenyl)-5-methoxymethyl-4,5-dih...)
Show SMILES COCC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |c:5|
Show InChI InChI=1S/C25H25N5O5S/c1-34-15-25(14-21(30-35-25)17-5-4-6-18(13-17)23(26)27)24(31)29-19-11-9-16(10-12-19)20-7-2-3-8-22(20)36(28,32)33/h2-13H,14-15H2,1H3,(H3,26,27)(H,29,31)(H2,28,32,33)
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0.800n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against rabbit Coagulation factor X


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079236
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C25H23N9O4S/c26-23(27)18-5-3-4-17(12-18)21-13-25(38-31-21,14-34-15-29-32-33-34)24(35)30-19-10-8-16(9-11-19)20-6-1-2-7-22(20)39(28,36)37/h1-12,15H,13-14H2,(H3,26,27)(H,30,35)(H2,28,36,37)
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1.60n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human Coagulation factor X


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087539
PNG
((4S,5R)-3-(3-Carbamimidoyl-phenyl)-5-methyl-4,5-di...)
Show SMILES C[C@H]1ON=C([C@@H]1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N |c:3|
Show InChI InChI=1S/C24H23N5O4S/c1-14-21(22(29-33-14)16-5-4-6-17(13-16)23(25)26)24(30)28-18-11-9-15(10-12-18)19-7-2-3-8-20(19)34(27,31)32/h2-14,21H,1H3,(H3,25,26)(H,28,30)(H2,27,31,32)/t14-,21-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human Coagulation factor X


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087537
PNG
((4S,5S)-3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-yl...)
Show SMILES NC(=N)c1cccc(c1)C1=NO[C@H](Cn2cnnn2)[C@H]1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C25H23N9O4S/c26-24(27)17-5-3-4-16(12-17)23-22(20(38-31-23)13-34-14-29-32-33-34)25(35)30-18-10-8-15(9-11-18)19-6-1-2-7-21(19)39(28,36)37/h1-12,14,20,22H,13H2,(H3,26,27)(H,30,35)(H2,28,36,37)/t20-,22-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human Coagulation factor X


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087528
PNG
(5-Amino-3-(3-carbamimidoyl-phenyl)-isoxazole-4-car...)
Show SMILES NC(=N)c1cccc(c1)-c1noc(N)c1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H20N6O4S/c24-21(25)15-5-3-4-14(12-15)20-19(22(26)33-29-20)23(30)28-16-10-8-13(9-11-16)17-6-1-2-7-18(17)34(27,31)32/h1-12H,26H2,(H3,24,25)(H,28,30)(H2,27,31,32)
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3.40n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human Coagulation factor X


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079252
PNG
(3-(3-Carbamimidoyl-phenyl)-5-methoxymethyl-4,5-dih...)
Show SMILES COCC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |c:5|
Show InChI InChI=1S/C25H25N5O5S/c1-34-15-25(14-21(30-35-25)17-5-4-6-18(13-17)23(26)27)24(31)29-19-11-9-16(10-12-19)20-7-2-3-8-22(20)36(28,32)33/h2-13H,14-15H2,1H3,(H3,26,27)(H,29,31)(H2,28,32,33)
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3.40n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human Coagulation factor X


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50087534
PNG
(3-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-isoxa...)
Show SMILES NC(=N)c1cccc(c1)-c1noc(c1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C24H18F3N5O4S/c25-24(26,27)21-19(20(32-36-21)14-4-3-5-15(12-14)22(28)29)23(33)31-16-10-8-13(9-11-16)17-6-1-2-7-18(17)37(30,34)35/h1-12H,(H3,28,29)(H,31,33)(H2,30,34,35)
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9.5n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human Coagulation factor X


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079247
PNG
(3-(3-Carbamimidoyl-phenyl)-5-methyl-4,5-dihydro-is...)
Show SMILES CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |c:3|
Show InChI InChI=1S/C24H23N5O4S/c1-24(14-20(29-33-24)16-5-4-6-17(13-16)22(25)26)23(30)28-18-11-9-15(10-12-18)19-7-2-3-8-21(19)34(27,31)32/h2-13H,14H2,1H3,(H3,25,26)(H,28,30)(H2,27,31,32)
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11n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human Coagulation factor X


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50087533
PNG
(3-(3-Carbamimidoyl-phenyl)-isoxazole-4-carboxylic ...)
Show SMILES NC(=N)c1cccc(c1)-c1nocc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H19N5O4S/c24-22(25)16-5-3-4-15(12-16)21-19(13-32-28-21)23(29)27-17-10-8-14(9-11-17)18-6-1-2-7-20(18)33(26,30)31/h1-13H,(H3,24,25)(H,27,29)(H2,26,30,31)
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21n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin


(Bos taurus (bovine))
BDBM50087536
PNG
(3-(3-Carbamimidoyl-phenyl)-isoxazole-4-carboxylic ...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2conc2-c2cccc(c2)C(N)=N)cc1
Show InChI InChI=1S/C24H20N4O4S/c1-33(30,31)21-8-3-2-7-19(21)15-9-11-18(12-10-15)27-24(29)20-14-32-28-22(20)16-5-4-6-17(13-16)23(25)26/h2-14H,1H3,(H3,25,26)(H,27,29)
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25n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50087540
PNG
(3-(3-Carbamimidoyl-phenyl)-5-hydroxymethyl-isoxazo...)
Show SMILES NC(=N)c1cccc(c1)-c1noc(CO)c1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H21N5O5S/c25-23(26)16-5-3-4-15(12-16)22-21(19(13-30)34-29-22)24(31)28-17-10-8-14(9-11-17)18-6-1-2-7-20(18)35(27,32)33/h1-12,30H,13H2,(H3,25,26)(H,28,31)(H2,27,32,33)
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50n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50079252
PNG
(3-(3-Carbamimidoyl-phenyl)-5-methoxymethyl-4,5-dih...)
Show SMILES COCC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |c:5|
Show InChI InChI=1S/C25H25N5O5S/c1-34-15-25(14-21(30-35-25)17-5-4-6-18(13-17)23(26)27)24(31)29-19-11-9-16(10-12-19)20-7-2-3-8-22(20)36(28,32)33/h2-13H,14-15H2,1H3,(H3,26,27)(H,29,31)(H2,28,32,33)
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70n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50087532
PNG
(3-(3-Carbamimidoyl-phenyl)-5-methoxymethyl-isoxazo...)
Show SMILES COCc1onc(c1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C25H23N5O5S/c1-34-14-20-22(23(30-35-20)16-5-4-6-17(13-16)24(26)27)25(31)29-18-11-9-15(10-12-18)19-7-2-3-8-21(19)36(28,32)33/h2-13H,14H2,1H3,(H3,26,27)(H,29,31)(H2,28,32,33)
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76n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50079236
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C25H23N9O4S/c26-23(27)18-5-3-4-17(12-18)21-13-25(38-31-21,14-34-15-29-32-33-34)24(35)30-19-10-8-16(9-11-19)20-6-1-2-7-22(20)39(28,36)37/h1-12,15H,13-14H2,(H3,26,27)(H,30,35)(H2,28,36,37)
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91n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50087539
PNG
((4S,5R)-3-(3-Carbamimidoyl-phenyl)-5-methyl-4,5-di...)
Show SMILES C[C@H]1ON=C([C@@H]1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N |c:3|
Show InChI InChI=1S/C24H23N5O4S/c1-14-21(22(29-33-14)16-5-4-6-17(13-16)23(25)26)24(30)28-18-11-9-15(10-12-18)19-7-2-3-8-20(19)34(27,31)32/h2-14,21H,1H3,(H3,25,26)(H,28,30)(H2,27,31,32)/t14-,21-/m1/s1
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110n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50087528
PNG
(5-Amino-3-(3-carbamimidoyl-phenyl)-isoxazole-4-car...)
Show SMILES NC(=N)c1cccc(c1)-c1noc(N)c1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H20N6O4S/c24-21(25)15-5-3-4-14(12-15)20-19(22(26)33-29-20)23(30)28-16-10-8-13(9-11-16)17-6-1-2-7-18(17)34(27,31)32/h1-12H,26H2,(H3,24,25)(H,28,30)(H2,27,31,32)
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117n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50079247
PNG
(3-(3-Carbamimidoyl-phenyl)-5-methyl-4,5-dihydro-is...)
Show SMILES CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |c:3|
Show InChI InChI=1S/C24H23N5O4S/c1-24(14-20(29-33-24)16-5-4-6-17(13-16)22(25)26)23(30)28-18-11-9-15(10-12-18)19-7-2-3-8-21(19)34(27,31)32/h2-13H,14H2,1H3,(H3,25,26)(H,28,30)(H2,27,31,32)
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120n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50087537
PNG
((4S,5S)-3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-yl...)
Show SMILES NC(=N)c1cccc(c1)C1=NO[C@H](Cn2cnnn2)[C@H]1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C25H23N9O4S/c26-24(27)17-5-3-4-16(12-17)23-22(20(38-31-23)13-34-14-29-32-33-34)25(35)30-18-10-8-15(9-11-18)19-6-1-2-7-21(19)39(28,36)37/h1-12,14,20,22H,13H2,(H3,26,27)(H,30,35)(H2,28,36,37)/t20-,22-/m1/s1
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180n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50087538
PNG
((4S,5S)-3-(3-Carbamimidoyl-phenyl)-5-methoxymethyl...)
Show SMILES COC[C@H]1ON=C([C@@H]1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N |c:5|
Show InChI InChI=1S/C25H25N5O5S/c1-34-14-20-22(23(30-35-20)16-5-4-6-17(13-16)24(26)27)25(31)29-18-11-9-15(10-12-18)19-7-2-3-8-21(19)36(28,32)33/h2-13,20,22H,14H2,1H3,(H3,26,27)(H,29,31)(H2,28,32,33)/t20-,22-/m1/s1
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190n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50087535
PNG
(3-(3-Carbamimidoyl-phenyl)-5-methoxymethyl-isoxazo...)
Show SMILES COCc1onc(c1C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O5S/c1-34-13-18-21(22(30-35-18)14-5-4-6-15(11-14)23(25)26)24(31)29-20-10-9-16(12-28-20)17-7-2-3-8-19(17)36(27,32)33/h2-12H,13H2,1H3,(H3,25,26)(H2,27,32,33)(H,28,29,31)
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200n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50087534
PNG
(3-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-isoxa...)
Show SMILES NC(=N)c1cccc(c1)-c1noc(c1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C24H18F3N5O4S/c25-24(26,27)21-19(20(32-36-21)14-4-3-5-15(12-14)22(28)29)23(33)31-16-10-8-13(9-11-16)17-6-1-2-7-18(17)37(30,34)35/h1-12H,(H3,28,29)(H,31,33)(H2,30,34,35)
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400n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50087536
PNG
(3-(3-Carbamimidoyl-phenyl)-isoxazole-4-carboxylic ...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2conc2-c2cccc(c2)C(N)=N)cc1
Show InChI InChI=1S/C24H20N4O4S/c1-33(30,31)21-8-3-2-7-19(21)15-9-11-18(12-10-15)27-24(29)20-14-32-28-22(20)16-5-4-6-17(13-16)23(25)26/h2-14H,1H3,(H3,25,26)(H,27,29)
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540n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079236
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C25H23N9O4S/c26-23(27)18-5-3-4-17(12-18)21-13-25(38-31-21,14-34-15-29-32-33-34)24(35)30-19-10-8-16(9-11-19)20-6-1-2-7-22(20)39(28,36)37/h1-12,15H,13-14H2,(H3,26,27)(H,30,35)(H2,28,36,37)
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900n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50087540
PNG
(3-(3-Carbamimidoyl-phenyl)-5-hydroxymethyl-isoxazo...)
Show SMILES NC(=N)c1cccc(c1)-c1noc(CO)c1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H21N5O5S/c25-23(26)16-5-3-4-15(12-16)22-21(19(13-30)34-29-22)24(31)28-17-10-8-14(9-11-17)18-6-1-2-7-20(18)35(27,32)33/h1-12,30H,13H2,(H3,25,26)(H,28,31)(H2,27,32,33)
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1.90E+3n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50087533
PNG
(3-(3-Carbamimidoyl-phenyl)-isoxazole-4-carboxylic ...)
Show SMILES NC(=N)c1cccc(c1)-c1nocc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H19N5O4S/c24-22(25)16-5-3-4-15(12-16)21-19(13-32-28-21)23(29)27-17-10-8-14(9-11-17)18-6-1-2-7-20(18)33(26,30)31/h1-13H,(H3,24,25)(H,27,29)(H2,26,30,31)
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2.00E+3n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079252
PNG
(3-(3-Carbamimidoyl-phenyl)-5-methoxymethyl-4,5-dih...)
Show SMILES COCC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |c:5|
Show InChI InChI=1S/C25H25N5O5S/c1-34-15-25(14-21(30-35-25)17-5-4-6-18(13-17)23(26)27)24(31)29-19-11-9-16(10-12-19)20-7-2-3-8-22(20)36(28,32)33/h2-13H,14-15H2,1H3,(H3,26,27)(H,29,31)(H2,28,32,33)
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2.40E+3n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50087532
PNG
(3-(3-Carbamimidoyl-phenyl)-5-methoxymethyl-isoxazo...)
Show SMILES COCc1onc(c1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C25H23N5O5S/c1-34-14-20-22(23(30-35-20)16-5-4-6-17(13-16)24(26)27)25(31)29-18-11-9-15(10-12-18)19-7-2-3-8-21(19)36(28,32)33/h2-13H,14H2,1H3,(H3,26,27)(H,29,31)(H2,28,32,33)
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3.80E+3n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50087528
PNG
(5-Amino-3-(3-carbamimidoyl-phenyl)-isoxazole-4-car...)
Show SMILES NC(=N)c1cccc(c1)-c1noc(N)c1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H20N6O4S/c24-21(25)15-5-3-4-14(12-15)20-19(22(26)33-29-20)23(30)28-16-10-8-13(9-11-16)17-6-1-2-7-18(17)34(27,31)32/h1-12H,26H2,(H3,24,25)(H,28,30)(H2,27,31,32)
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4.00E+3n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50087539
PNG
((4S,5R)-3-(3-Carbamimidoyl-phenyl)-5-methyl-4,5-di...)
Show SMILES C[C@H]1ON=C([C@@H]1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N |c:3|
Show InChI InChI=1S/C24H23N5O4S/c1-14-21(22(29-33-14)16-5-4-6-17(13-16)23(25)26)24(30)28-18-11-9-15(10-12-18)19-7-2-3-8-20(19)34(27,31)32/h2-14,21H,1H3,(H3,25,26)(H,28,30)(H2,27,31,32)/t14-,21-/m1/s1
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4.50E+3n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50087538
PNG
((4S,5S)-3-(3-Carbamimidoyl-phenyl)-5-methoxymethyl...)
Show SMILES COC[C@H]1ON=C([C@@H]1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N |c:5|
Show InChI InChI=1S/C25H25N5O5S/c1-34-14-20-22(23(30-35-20)16-5-4-6-17(13-16)24(26)27)25(31)29-18-11-9-15(10-12-18)19-7-2-3-8-21(19)36(28,32)33/h2-13,20,22H,14H2,1H3,(H3,26,27)(H,29,31)(H2,28,32,33)/t20-,22-/m1/s1
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4.60E+3n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50087537
PNG
((4S,5S)-3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-yl...)
Show SMILES NC(=N)c1cccc(c1)C1=NO[C@H](Cn2cnnn2)[C@H]1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C25H23N9O4S/c26-24(27)17-5-3-4-16(12-17)23-22(20(38-31-23)13-34-14-29-32-33-34)25(35)30-18-10-8-15(9-11-18)19-6-1-2-7-21(19)39(28,36)37/h1-12,14,20,22H,13H2,(H3,26,27)(H,30,35)(H2,28,36,37)/t20-,22-/m1/s1
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5.70E+3n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079247
PNG
(3-(3-Carbamimidoyl-phenyl)-5-methyl-4,5-dihydro-is...)
Show SMILES CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |c:3|
Show InChI InChI=1S/C24H23N5O4S/c1-24(14-20(29-33-24)16-5-4-6-17(13-16)22(25)26)23(30)28-18-11-9-15(10-12-18)19-7-2-3-8-21(19)34(27,31)32/h2-13H,14H2,1H3,(H3,25,26)(H,28,30)(H2,27,31,32)
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5.80E+3n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50087534
PNG
(3-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-isoxa...)
Show SMILES NC(=N)c1cccc(c1)-c1noc(c1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C24H18F3N5O4S/c25-24(26,27)21-19(20(32-36-21)14-4-3-5-15(12-14)22(28)29)23(33)31-16-10-8-13(9-11-16)17-6-1-2-7-18(17)37(30,34)35/h1-12H,(H3,28,29)(H,31,33)(H2,30,34,35)
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1.10E+4n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50087535
PNG
(3-(3-Carbamimidoyl-phenyl)-5-methoxymethyl-isoxazo...)
Show SMILES COCc1onc(c1C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O5S/c1-34-13-18-21(22(30-35-18)14-5-4-6-15(11-14)23(25)26)24(31)29-20-10-9-16(12-28-20)17-7-2-3-8-19(17)36(27,32)33/h2-12H,13H2,1H3,(H3,25,26)(H2,27,32,33)(H,28,29,31)
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1.20E+4n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair